CID 4850

Piribedil

Structural Information

Molecular Formula

C₁₆H₁₈N₄O₂

SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4

InChI

InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2

InChIKey

OQDPVLVUJFGPGQ-UHFFFAOYSA-N

Compound name

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 513
References: 6106
Patents: 298.14297 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.150246	169.4
[M+Na]+	321.132188	175.7
[M-H]-	297.135694	174.8
[M+NH4]+	316.176793	178.1
[M+K]+	337.106128	172.9
[M+H-H2O]+	281.140230	157.6
[M+HCOO]-	343.141171	182.1
[M+CH3COO]-	357.156821	178.7
[M+Na-2H]-	319.117636	173.2
[M]+	298.14242142	166.9
[M]-	298.14351858	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe